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N-[2-(2-{[(5Z)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]propanamide
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ChemBase ID:
200027
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Molecular Formular:
C25H24N4O5
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Molecular Mass:
460.48186
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Monoisotopic Mass:
460.17466989
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SMILES and InChIs
SMILES:
N1(C(=O)/C(=C\c2[nH]c3c(c2CCNC(=O)CC)cccc3)/C(=O)NC1=O)c1cc(OC)ccc1
Canonical SMILES:
CCC(=O)NCCc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2cccc(c2)OC)[nH]c2c1cccc2
InChI:
InChI=1S/C25H24N4O5/c1-3-22(30)26-12-11-18-17-9-4-5-10-20(17)27-21(18)14-19-23(31)28-25(33)29(24(19)32)15-7-6-8-16(13-15)34-2/h4-10,13-14,27H,3,11-12H2,1-2H3,(H,26,30)(H,28,31,33)/b19-14-
InChIKey:
LSKYETSVYXMGTK-RGEXLXHISA-N
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Cite this record
CBID:200027 http://www.chembase.cn/molecule-200027.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(2-{[(5Z)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]propanamide
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IUPAC Traditional name
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N-[2-(2-{[(5Z)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]propanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.556826
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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2.4561913
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LogD (pH = 7.4)
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2.233722
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Log P
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2.4599419
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Molar Refractivity
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125.5218 cm3
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Polarizability
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48.84188 Å3
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Polar Surface Area
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120.6 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Isomers
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent